5-phenyl-1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)pentan-1-one

• ChemBase编号: 480712
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: N1(C(=O)CCCCc2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)CCCCc1ccccc1
• InChI: InChI=1S/C29H35N5O2/c35-28(10-5-4-9-24-7-2-1-3-8-24)34-19-20-36-27-12-11-25(21-26(27)23-34)22-32-15-17-33(18-16-32)29-30-13-6-14-31-29/h1-3,6-8,11-14,21H,4-5,9-10,15-20,22-23H2
• InChIKey: LIMCREVCZWTAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)pentan-1-one
• IUPAC传统名: 5-phenyl-1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
• 别名: 4-(5-phenylpentanoyl)-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.810687
• LogD (pH = 7.4): 4.2392426
• Log P: 4.415299
• 摩尔折射率: 143.5926 cm^3
• 极化性: 54.681435 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.04
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8